Melting Temperature Fit
Download MPFit Figure
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Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
8.8101885400000004 -4.0000000000000001E-008 6.2297453400000000
-4.4050963599999999 7.6298482399999994 6.2297453400000000
-4.4050921400000007 -7.6298481199999992 6.2297431999999997
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.790 10.790 10.790 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
7.5669961713152906E-002 -3.7834986859104837E-002 -3.7834987850867287E-002
1.3422469735085662E-008 6.5532085451792690E-002 -6.5532121385413714E-002
5.3506741014319223E-002 5.3506740976737813E-002 5.3506741537763310E-002
In SUPER-cell, number of atoms: 16 total: 16
POSCAR_STRCT atoms = 16
Too few atoms: 16 < 50. Increasing radius from 11 to 12
Generating solid with radius = 12
*** Generate a supercell from the current unitcell ***
The supercell is:
2.2025482099999998 -3.8149240599999996 10.902052740000000
8.8101906299999992 -7.6298482599999993 -3.1148726700000000
8.8101864200000009 7.6298481199999992 1.5574379400000007
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.758 12.064 11.758 84.111 86.983 84.111
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
7.2066566424316032E-003 5.4049977797276411E-002 5.7653307110254667E-002
-2.4964620267399953E-002 -5.6170355123688114E-002 6.2411541579818326E-002
8.1534081883854470E-002 -3.0575280547398352E-002 1.0191759833503398E-002
In SUPER-cell, number of atoms: 21 total: 21
POSCAR_STRCT atoms = 21
Too few atoms: 21 < 50. Increasing radius from 12 to 13
Generating solid with radius = 13
*** Generate a supercell from the current unitcell ***
The supercell is:
-2.2025502799999996 11.444772320000000 7.7871822099999992
-11.012736730000000 3.8149241399999996 -7.7871811399999995
-8.8101864000000010 -7.6298480799999995 7.7871789999999992
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.017 14.017 14.017 87.878 92.123 87.878
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
-1.0809998190123977E-002 -5.4049972139234022E-002 -4.3239984346565431E-002
5.6170365366373799E-002 1.8723449175298282E-002 -3.7446934199996548E-002
4.2805392723715585E-002 -4.2805392905483679E-002 4.2805393193857032E-002
In SUPER-cell, number of atoms: 35 total: 35
POSCAR_STRCT atoms = 35
Too few atoms: 35 < 50. Increasing radius from 13 to 14
Generating solid with radius = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
-2.2025502799999996 11.444772320000000 7.7871822099999992
-11.012736730000000 3.8149241399999996 -7.7871811399999995
-8.8101864000000010 -7.6298480799999995 7.7871789999999992
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.017 14.017 14.017 87.878 92.123 87.878
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
-1.0809998190123977E-002 -5.4049972139234022E-002 -4.3239984346565431E-002
5.6170365366373799E-002 1.8723449175298282E-002 -3.7446934199996548E-002
4.2805392723715585E-002 -4.2805392905483679E-002 4.2805393193857032E-002
In SUPER-cell, number of atoms: 35 total: 35
POSCAR_STRCT atoms = 35
Too few atoms: 35 < 50. Increasing radius from 14 to 15
Generating solid with radius = 15
*** Generate a supercell from the current unitcell ***
The supercell is:
-4.2199999991005190E-006 15.259696360000000 2.1400000012050668E-006
13.215282810000001 -6.0000000000000008E-008 9.3446180099999996
8.8101885000000006 -1.2000000000000002E-007 -12.459488539999999
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
15.260 16.185 15.260 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
4.9588122676934080E-010 5.0446641142101935E-002 3.7834987354986069E-002
6.5532103418603188E-002 8.9483131553092570E-009 1.7966810511228598E-008
-2.8051274476979830E-010 3.5671160676212815E-002 -5.3506741257250565E-002
In SUPER-cell, number of atoms: 48 total: 48
POSCAR_STRCT atoms = 48
Too few atoms: 48 < 50. Increasing radius from 15 to 16
Generating solid with radius = 16
*** Generate a supercell from the current unitcell ***
The supercell is:
11.012738830000000 -11.444772340000000 3.1148715999999994
4.4050942300000004 -1.0000000000000001E-007 -15.574361209999999
11.012732500000002 11.444772199999999 3.1148748099999999
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
16.185 16.185 16.185 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
4.2038868731921815E-002 1.6815552823731407E-002 4.2038869393096784E-002
-4.3688058987568799E-002 1.2987727176451181E-008 4.3688078903902118E-002
1.1890387025094694E-002 -5.9451934676293658E-002 1.1890386651077703E-002
In SUPER-cell, number of atoms: 54 total: 54
POSCAR_STRCT atoms = 54
Accepted radius = 16 with 54 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps
['K']
elements: ['K']
counts: [54]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2029.863340
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3952.190960
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 6791.355690
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 5864.075860
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 4978.572240
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 6290.382430
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 5421.293950
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 4749.041210
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 0.00 K
Uncertainty = 2289.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2287.5181974574648
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 250.0 K
250, 250, 1
Adaptive temp step = 100
250
Start running job (temp, id) 250 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 508.681871
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 252.43 K
Uncertainty = 2089.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 252.43026114099999 2090.2830772987777
250 1 0 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 375.00000000000000 K
375, 375, 1
Adaptive temp step = 100
375
Start running job (temp, id) 375 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1086.014088
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 0 | 1 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 251.55 K
Uncertainty = 1283.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 251.55363769000002 1287.3851585240800
250 1 0 1
375 0 1 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
250, 250, 4
Adaptive temp step = 100
250
Start running job (temp, id) 250 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 509.110976
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 612.009170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 682.916056
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 4
Adaptive temp step = 100
375
Start running job (temp, id) 375 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1200.982330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1200.962086
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1352.579780
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 3 | 4
375 | 0 | 4 | 4
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 175.55 K
Uncertainty = 73.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 175.35611667263049 73.282634972421377
250 1 3 4
375 0 4 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 1 MD duplicate(s) at 50.000000000000000 K
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
50, 50, 1
Adaptive temp step = 100
50
Start running job (temp, id) 50 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -1078.549801
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
50 | 1 | 0 | 1
250 | 1 | 3 | 4
375 | 0 | 4 | 4
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 188.60 K
Uncertainty = 61.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 188.48360833623829 61.866565160060041
50 1 0 1
250 1 3 4
375 0 4 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 50.000000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 50.000000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
50, 50, 4
Adaptive temp step = 100
50
Start running job (temp, id) 50 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -1067.645545
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 50 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -1073.070850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 50 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -1085.897368
Converged!
Now running full trajectory...
Completed!
==============================
250, 250, 4
Adaptive temp step = 100
250
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
50, 50, 4
Adaptive temp step = 100
50
250, 250, 4
Adaptive temp step = 100
250
Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
50 | 4 | 0 | 4
250 | 1 | 3 | 4
375 | 0 | 4 | 4
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 197.96 K
Uncertainty = 52.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 197.82285650064790 52.244564234882873
50 4 0 4
250 1 3 4
375 0 4 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 197.82285650064790 52.244564234882873
possibilities:
current fit
0 197.82285650064790 52.244564234882873
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 50.000000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 150.00000000000000 K
next job: 8 MD duplicate(s) at 250.00000000000000 K
50, 50, 4
Adaptive temp step = 100
50
250, 250, 4
Adaptive temp step = 100
250
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
150, 150, 4
Adaptive temp step = 100
150
Start running job (temp, id) 150 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -97.817148
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 150 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -116.448080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 150 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -130.805949
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 150 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -146.280343
Converged!
Now running full trajectory...
Completed!
==============================
250, 250, 8
Adaptive temp step = 100
250
Start running job (temp, id) 250 1400 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 579.400191
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1500 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 609.407394
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1600 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 544.601463
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1700 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 486.966407
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
50 | 4 | 0 | 4
150 | 3 | 1 | 4
250 | 2 | 6 | 8
375 | 0 | 4 | 4
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 184.15 K
Uncertainty = 33.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 184.13827275692131 33.771232855420365
50 4 0 4
150 3 1 4
250 2 6 8
375 0 4 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 184.13827275692131 33.771232855420365
possibilities:
current fit
1 184.12078202978850 33.681361092765925
possibilities:
50.000000000000000 8 0 8
1 185.45782610069156 32.389167341751637
150.00000000000000 6 2 8
1 186.99812583905290 28.271928326933381
150.00000000000000 5 3 8
1 169.87423571599084 30.150002788702345
250.00000000000000 4 12 16
1 182.31650648901868 30.826612702317377
250.00000000000000 6 10 16
1 202.87649744118542 37.144912167802694
375.00000000000000 0 8 8
1 181.95900127418511 29.688166598730877
375.00000000000000 1 7 8
1 185.74560105199271 37.536296590534782
500.00000000000000 0 2 2
1 183.81558052768767 32.540194154960510
500.00000000000000 0 2 2
1 183.79097017171807 32.673674430812554
1000.0000000000000 0 2 2
1 184.14899787887421 32.795073915787441
1000.0000000000000 0 2 2
1 184.30846550449755 33.036631334186190
1500.0000000000000 0 2 2
1 184.28761699927125 33.002072209111788
1500.0000000000000 0 2 2
1 184.07689998151952 33.104166053168221
2000.0000000000000 0 2 2
1 184.49691690171673 33.039649653322378
100.00000000000000 3 1 4
1 166.49404581394191 36.397943409508720
200.00000000000000 2 2 4
1 187.81426317979120 30.202465738305172
312.50000000000000 0 4 4
1 179.94615233659357 29.314691182876189
437.50000000000000 0 4 4
1 182.98074959158410 30.059823597792260
750.00000000000000 0 4 4
1 183.93491751456932 30.693823718323117
1250.0000000000000 0 4 4
1 184.40173104904252 31.092312729944510
1750.0000000000000 0 4 4
1 184.42636601620737 31.104289443444728
=== Find next job to run ===
next job: 4 MD duplicate(s) at 50.000000000000000 K
next job: 4 MD duplicate(s) at 150.00000000000000 K
next job: 4 MD duplicate(s) at 150.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 8 MD duplicate(s) at 150.00000000000000 K
50, 50, 4
Adaptive temp step = 100
50
150, 150, 4
Adaptive temp step = 100
150
150, 150, 4
Adaptive temp step = 100
150
250, 250, 4
Adaptive temp step = 100
250
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
150, 150, 8
Adaptive temp step = 100
150
Start running job (temp, id) 150 1400 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -196.701678
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 150 1500 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -168.895809
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 150 1600 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -94.928574
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 150 1700 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -131.313531
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
50 | 4 | 0 | 4
150 | 7 | 1 | 8
250 | 2 | 6 | 8
375 | 0 | 4 | 4
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 203.58 K
Uncertainty = 25.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 203.44788735578970 25.276915898528998
50 4 0 4
150 7 1 8
250 2 6 8
375 0 4 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 203.44788735578970 25.276915898528998
possibilities:
current fit
1 203.54650879112228 25.325712404362275
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ----------- ------------ ---------- ------------------ ---
1000/1 -0.928629 0.126044 984.231248 94.454254 1072.772451 0.00000282 up 3.430e-04
150/1 -1.068952 0.019125 149.339507 77.309364 -124.475001 0.00000018 up 2.790e-06
150/2 -1.075218 0.019059 148.825801 76.555433 -10.178836 0.00000011 up 2.660e-07
150/3 -1.075547 0.019195 149.887057 76.523316 -1.184720 -0.00000093 down 9.610e-07
150/4 -1.069495 0.019099 149.138904 77.387900 -131.467896 0.00000005 up 8.470e-06
150/5 -1.075440 0.019037 148.655398 76.812557 -124.547044 0.00000003 up 2.060e-07
150/6 -1.075282 0.019171 149.697993 76.828188 -124.912573 0.00000009 up 3.020e-08
150/7 -1.075439 0.018984 148.241358 76.461711 27.622990 -0.00000021 down 4.380e-07
150/8 -1.069450 0.019178 149.757819 77.446629 -208.682263 0.00000002 up 2.610e-06
1500/1 -0.888775 0.189133 1476.869245 98.623160 2388.271965 0.00000289 up 7.040e-04
2000/1 -0.855256 0.253196 1977.117670 103.167846 3431.032315 0.00000227 up 9.120e-04
250/1 -1.052613 0.032482 253.637712 78.639565 83.831066 -0.00000053 down 2.920e-06
250/2 -1.053893 0.031958 249.552032 78.591620 77.579725 -0.00000018 down 5.430e-06
250/3 -1.050227 0.032635 254.833932 79.233782 -97.059200 -0.00000148 down 6.150e-06
250/4 -1.057827 0.032453 253.412954 78.705803 -161.217593 -0.00000192 down 1.400e-05
250/5 -1.056065 0.032500 253.781200 78.681383 -102.253307 -0.00000173 down 8.640e-06
250/6 -1.053554 0.031983 249.745231 78.596133 17.216384 -0.00000107 down 4.330e-07
250/7 -1.060489 0.032058 250.328575 78.292923 -87.550912 -0.00000187 down 4.300e-06
250/8 -1.058662 0.032364 252.722006 78.302467 4.383717 -0.00000122 down 4.610e-06
375/1 -1.019353 0.047612 371.783439 83.763715 -460.651043 0.00000097 up 1.880e-05
375/2 -1.027165 0.048457 378.384375 83.367473 -563.730172 -0.00000041 down 6.640e-06
375/3 -1.027213 0.047396 370.098290 82.137372 -209.717625 0.00000215 up 1.400e-05
375/4 -1.013676 0.048358 377.612960 84.322549 -484.942183 0.00000210 up 3.910e-05
50/1 -1.089055 0.006426 50.174895 74.214790 414.257461 -0.00000008 down 1.100e-08
50/2 -1.089093 0.006425 50.169913 74.204610 416.120809 -0.00000008 down 9.180e-10
50/3 -1.089050 0.006416 50.097375 74.202235 417.555670 -0.00000007 down 7.720e-08
50/4 -1.089017 0.006369 49.729802 74.209241 412.354038 -0.00000005 down 6.060e-08
500/1 -0.988535 0.063198 493.489109 88.685907 -569.569315 0.00000216 up 1.120e-04
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
50 | 4 | 0 | 4
150 | 7 | 1 | 8
250 | 2 | 6 | 8
375 | 0 | 4 | 4
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 203.63 K
Uncertainty = 25.32 K
====================================
K1 1.0 4.4050942600000003 -0.0000000400000000 -1.5574357999999999 -2.2025481899999999 3.8149240999999998 -1.5574357999999999 0.0000000100000000 0.0000000200000000 4.6723084699999999 K 1 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 K
No output files have been received yet.